Hello everyone,
my first time posting into this forum so I apologise if I make my post
into the wrong category.
I would like to model omega phase of TiB2 although I was not able to
find this stracture in the open crystalography database. But I found for
example WB2 with the same structure
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Hello everyone,
I would like to ask you, if it were possible to use mpirun -np for
parallel computation, while using pwtk script to run my calculations. O
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I added the prefix to the source file, worked like a charm.
Thank you, have a nice day
> ** Wed, 22 Mar 2023 14:01:00 +0100 - users@lists.quantum-espresso.o
Hello everyone,
I would like to ask about an energy dip that occurs while finding the
k-point convergence of TiB2 structure. The output energies are listed
below.
k- points, total energy
5 -206.8480
7 -206.8499
9 -206.8494
11 -206.8494
13 -206.8495
15 -206.8496
As y